|
个人信息Personal Information
教授
博士生导师
硕士生导师
性别：女
毕业院校：大连化物所
学位：博士
所在单位：物理学院
学科：凝聚态物理
办公地点：物理学院401室
电子邮箱：su.yan@dlut.edu.cn
Uniaxial compression behavior and spectroscopic properties of energetic 1, 1-diamino-2,2-dinitroethylene (FOX-7) crystals from density functional theory calculations
点击次数：
论文类型：期刊论文
发表时间：2019-06-01
发表刊物：PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
收录刊物：SCIE
卷号：29
期号：3,SI
页面范围：329-334
ISSN号：1002-0071
关键字：1,1-Diamino-2; 2-Dinitroethene; Anisotropic behavior; Raman spectra; Phase transformation
摘要：Using dispersion-corrected density functional theory (DFT), we investigate the effect of uniaxial compression on 1, 1-diamino-2, 2-dinitroethene (FOX-7) crystal. Principal and shear stresses along the [100], [010], and [001] orientations exhibit considerable anisotropic compressibility. Raman spectra are complemented by DFT calculations in vibrational modes. Several abnormal pressure-induced changes in selected Raman modes are observed along the [100] orientation. Combined Raman peak shifts with inter/intra-molecular hydrogen bonds and N-H/N-O covalent bonds, the results demonstrate that the spectroscopic variation are associated with the rearrangement of hydrogen-bonded networks of FOX-7 crystal. These findings imply a possible phase transformation or some minor changes in molecular conformation in the pressure regions under uniaxial compression.